Allosteric modulation of SULT2A1 by celecoxib and nimesulide: computational analyses

We used protein-ligand docking and minimization to identify celecoxib as an allosteric modulator of SULT2A1-catalyzed estradiol sulfonation. Subsequent to celecoxib docking and complex minimization, conformational changes in SULT2A1 allowed estradiol docking to an alternative binding region with predicted preference for 17beta-OH-E(2) sulfonation over 3-OH-E(2) sulfonation.